Exploring ferromagnetic half-metallic nature of Cs2NpBr6 via spin polarized density functional theory

• 来源期刊: 中国物理B（英文版）
• 关键词: half-metallic ferromagnetic magnetic moment spintronics
• 年，卷（期）: 2020,（6）
• 页码范围: 416-421
• 页数: 6页
• 语种: 英文
• DOI: 10.1088/1674-1056/ab7da4

摘要

By employing the spin resolved density functional theory, half-metallic character is investigated in Cs2NpBr6 having a K2PtCl6-type structure. The results precisely predict the half-metallic behavior of Cs2NpBr6. In spin-down state it presents an indirect band gap, while in spin-up channel it turns metallic. The structure optimization confirms the half-metallic nature in ferromagnetic configuration. The calculated magnetic moment is 3 μB toward which the main contributor is the Np atom. Furthermore, all the computed results are compared with the available experimental and theoretical values. According to the present analysis, we recommend Cs2NpBr6 for spintronic applications.